4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide

C37H56N6O — CID 142936800

IUPAC4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide
SMILESC=C(N(CCC(C)C)CCC(C)C)C(C)(C)c1ccc2nc(Nc3ccc(C(N)=O)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C37H56N6O/c1-27(2)18-24-42(25-19-28(3)4)29(5)37(6,7)31-14-17-33-34(26-31)43(23-11-22-41-20-9-8-10-21-41)36(40-33)39-32-15-12-30(13-16-32)35(38)44/h12-17,26-28H,5,8-11,18-25H2,1-4,6-7H3,(H2,38,44)(H,39,40)
InChIKeyCFFWWGAQIYNJPJ-UHFFFAOYSA-N
MW600.90 g/mol
LogP7.94
Rot. Bonds16

About 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide

4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide (PubChem CID 142936800) has the molecular formula C37H56N6O and a molecular weight of 600.90 g/mol. Its IUPAC name is 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide
PubChem CID142936800
Molecular FormulaC37H56N6O
Molecular Weight600.90 g/mol
Exact Mass600.45
IUPAC Name4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide
SMILESC=C(N(CCC(C)C)CCC(C)C)C(C)(C)c1ccc2nc(Nc3ccc(C(N)=O)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C37H56N6O/c1-27(2)18-24-42(25-19-28(3)4)29(5)37(6,7)31-14-17-33-34(26-31)43(23-11-22-41-20-9-8-10-21-41)36(40-33)39-32-15-12-30(13-16-32)35(38)44/h12-17,26-28H,5,8-11,18-25H2,1-4,6-7H3,(H2,38,44)(H,39,40)
InChIKeyCFFWWGAQIYNJPJ-UHFFFAOYSA-N
XLogP7.94
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.90
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
CID 59695221
4-[[6-[[bis(3-methylbutyl)amino]methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]-N-methylbenzamide
CID 59695483
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695104
2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
CID 59695386
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
CID 25218322
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695064

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide?
The IUPAC name of 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide (CID 142936800) is 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide?
The canonical SMILES for 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide is C=C(N(CCC(C)C)CCC(C)C)C(C)(C)c1ccc2nc(Nc3ccc(C(N)=O)cc3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide?
The InChIKey is CFFWWGAQIYNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N6O/c1-27(2)18-24-42(25-19-28(3)4)29(5)37(6,7)31-14-17-33-34(26-31)43(23-11-22-41-20-9-8-10-21-41)36(40-33)39-32-15-12-30(13-16-32)35(38)44/h12-17,26-28H,5,8-11,18-25H2,1-4,6-7H3,(H2,38,44)(H,39,40).
What are the key properties of 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide?
4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide has a molecular weight of 600.90 g/mol, XLogP of 7.94, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide is sourced from PubChem (CID 142936800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).